N-[4-amino-6-oxo-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1H-pyrimidin-5-yl]-4-fluorobenzamide

C20H15F4N5O3S — CID 135705741

IUPACN-[4-amino-6-oxo-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1H-pyrimidin-5-yl]-4-fluorobenzamide
SMILESNc1nc(SCC(=O)Nc2cccc(C(F)(F)F)c2)[nH]c(=O)c1NC(=O)c1ccc(F)cc1
InChIInChI=1S/C20H15F4N5O3S/c21-12-6-4-10(5-7-12)17(31)27-15-16(25)28-19(29-18(15)32)33-9-14(30)26-13-3-1-2-11(8-13)20(22,23)24/h1-8H,9H2,(H,26,30)(H,27,31)(H3,25,28,29,32)
InChIKeyGHYUEJUXZCCEBD-UHFFFAOYSA-N
MW481.43 g/mol
LogP3.49
Rot. Bonds6

About N-[4-amino-6-oxo-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1H-pyrimidin-5-yl]-4-fluorobenzamide

N-[4-amino-6-oxo-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1H-pyrimidin-5-yl]-4-fluorobenzamide (PubChem CID 135705741) has the molecular formula C20H15F4N5O3S and a molecular weight of 481.43 g/mol. Its IUPAC name is N-[4-amino-6-oxo-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1H-pyrimidin-5-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[4-amino-6-oxo-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1H-pyrimidin-5-yl]-4-fluorobenzamide
PubChem CID135705741
Molecular FormulaC20H15F4N5O3S
Molecular Weight481.43 g/mol
Exact Mass481.08
IUPAC NameN-[4-amino-6-oxo-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1H-pyrimidin-5-yl]-4-fluorobenzamide
SMILESNc1nc(SCC(=O)Nc2cccc(C(F)(F)F)c2)[nH]c(=O)c1NC(=O)c1ccc(F)cc1
InChIInChI=1S/C20H15F4N5O3S/c21-12-6-4-10(5-7-12)17(31)27-15-16(25)28-19(29-18(15)32)33-9-14(30)26-13-3-1-2-11(8-13)20(22,23)24/h1-8H,9H2,(H,26,30)(H,27,31)(H3,25,28,29,32)
InChIKeyGHYUEJUXZCCEBD-UHFFFAOYSA-N
XLogP3.49
TPSA129.97 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.43
LogP ≤ 53.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-amino-6-oxo-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1H-pyrimidin-5-yl]furan-2-carboxamide
CID 135529335
N-[4-amino-2-(2-anilino-2-oxoethyl)sulfanyl-6-oxo-1H-pyrimidin-5-yl]benzamide
CID 135714738
N-(4-amino-6-oxo-2-phenacylsulfanyl-1H-pyrimidin-5-yl)-4-(trifluoromethyl)benzamide
CID 135705908
N-[4-amino-6-oxo-2-(2-oxopropylsulfanyl)-1H-pyrimidin-5-yl]-4-fluorobenzamide
CID 135700650
N-[4-amino-2-(2-hydroxyethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]-4-(trifluoromethyl)benzamide
CID 135701117
N-[4-amino-2-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-chlorobenzamide
CID 135705843
2-[(6-amino-7H-purin-8-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 24793625
N-[4-amino-2-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-fluorobenzamide
CID 136507520
N-[4-amino-2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-3,4-difluorobenzamide
CID 135705897
N-(4-amino-6-oxo-2-prop-2-ynylsulfanyl-1H-pyrimidin-5-yl)-4-(trifluoromethyl)benzamide
CID 135701115
N-[4-amino-2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]benzamide
CID 135705711
N-[4-amino-6-oxo-2-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1H-pyrimidin-5-yl]-3,4-difluorobenzamide
CID 136507601

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-6-oxo-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1H-pyrimidin-5-yl]-4-fluorobenzamide?
The IUPAC name of N-[4-amino-6-oxo-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1H-pyrimidin-5-yl]-4-fluorobenzamide (CID 135705741) is N-[4-amino-6-oxo-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1H-pyrimidin-5-yl]-4-fluorobenzamide.
What is the SMILES notation for N-[4-amino-6-oxo-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1H-pyrimidin-5-yl]-4-fluorobenzamide?
The canonical SMILES for N-[4-amino-6-oxo-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1H-pyrimidin-5-yl]-4-fluorobenzamide is Nc1nc(SCC(=O)Nc2cccc(C(F)(F)F)c2)[nH]c(=O)c1NC(=O)c1ccc(F)cc1.
What is the InChIKey of N-[4-amino-6-oxo-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1H-pyrimidin-5-yl]-4-fluorobenzamide?
The InChIKey is GHYUEJUXZCCEBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F4N5O3S/c21-12-6-4-10(5-7-12)17(31)27-15-16(25)28-19(29-18(15)32)33-9-14(30)26-13-3-1-2-11(8-13)20(22,23)24/h1-8H,9H2,(H,26,30)(H,27,31)(H3,25,28,29,32).
What are the key properties of N-[4-amino-6-oxo-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1H-pyrimidin-5-yl]-4-fluorobenzamide?
N-[4-amino-6-oxo-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1H-pyrimidin-5-yl]-4-fluorobenzamide has a molecular weight of 481.43 g/mol, XLogP of 3.49, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-6-oxo-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1H-pyrimidin-5-yl]-4-fluorobenzamide is sourced from PubChem (CID 135705741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).